WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H5O(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-192.528863882 Hartree
Dipole Moment	2.9165 Debye
Server	batch (526808)
CPU time	24.6 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 70
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-18.83013 Hartree
2	-	2	-9.99624 Hartree
3	-	2	-9.98160 Hartree
4	-	2	-9.91264 Hartree
5	-	2	-0.72222 Hartree
6	-	2	-0.52080 Hartree
7	-	2	-0.44871 Hartree
8	-	2	-0.28091 Hartree
9	-	2	-0.22031 Hartree
10	-	2	-0.21582 Hartree
11	-	2	-0.20454 Hartree
12	-	2	-0.14565 Hartree
13	-	2	-0.12092 Hartree
14	-	2	-0.08711 Hartree
15	-	2	0.02416 Hartree
16	-	2	0.05540 Hartree
17	-	0	0.29055 Hartree
18	-	0	0.29084 Hartree
19	-	0	0.32724 Hartree
20	-	0	0.36572 Hartree
21	-	0	0.37158 Hartree
22	-	0	0.38989 Hartree
23	-	0	0.44553 Hartree
24	-	0	0.54450 Hartree
25	-	0	0.58506 Hartree
26	-	0	0.73957 Hartree
27	-	0	0.75183 Hartree
28	-	0	0.78878 Hartree
29	-	0	0.84989 Hartree
30	-	0	0.87137 Hartree
31	-	0	0.88604 Hartree
32	-	0	0.91155 Hartree
33	-	0	0.92131 Hartree
34	-	0	0.97018 Hartree
35	-	0	1.06124 Hartree
36	-	0	1.06248 Hartree
37	-	0	1.07821 Hartree
38	-	0	1.12650 Hartree
39	-	0	1.14837 Hartree
40	-	0	1.17972 Hartree
41	-	0	1.27718 Hartree
42	-	0	1.30865 Hartree
43	-	0	1.38904 Hartree
44	-	0	1.41054 Hartree
45	-	0	1.42691 Hartree
46	-	0	1.61135 Hartree
47	-	0	1.69819 Hartree
48	-	0	1.90441 Hartree
49	-	0	1.94995 Hartree
50	-	0	2.00350 Hartree
51	-	0	2.07832 Hartree
52	-	0	2.08454 Hartree
53	-	0	2.13057 Hartree
54	-	0	2.20121 Hartree
55	-	0	2.21096 Hartree
56	-	0	2.27255 Hartree
57	-	0	2.41928 Hartree
58	-	0	2.42558 Hartree
59	-	0	2.44340 Hartree
60	-	0	2.59919 Hartree
61	-	0	2.62680 Hartree
62	-	0	2.74633 Hartree
63	-	0	2.87971 Hartree
64	-	0	3.01471 Hartree
65	-	0	3.18207 Hartree
66	-	0	3.28924 Hartree
67	-	0	4.20454 Hartree
68	-	0	4.36879 Hartree
69	-	0	4.43396 Hartree
70	-	0	4.76007 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.72604
2	C	0.38659
3	C	-0.77528
4	H	0.17166
5	H	0.16007
6	O	-0.80102
7	H	0.19840
8	H	0.18721
9	H	0.19840

Natural Atomic Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994682	-9.981561461 Hartree
2	C1 Val(2s)	1.139730481	0.001749392 Hartree
3	C1 Ryd(3s)	0.000532146	1.509337080 Hartree
4	C1 Ryd(4s)	0.000011699	4.356568894 Hartree
5	C1 Val(2p)	1.207116649	0.119355060 Hartree
6	C1 Ryd(3p)	0.003221314	0.865017793 Hartree
7	C1 Val(2p)	1.159214523	0.128550036 Hartree
8	C1 Ryd(3p)	0.000974133	0.753397583 Hartree
9	C1 Val(2p)	1.210339732	0.113919033 Hartree
10	C1 Ryd(3p)	0.000640627	0.815524798 Hartree
11	C1 Ryd(3d)	0.001253602	2.348512208 Hartree
12	C1 Ryd(3d)	0.001362234	2.336298829 Hartree
13	C1 Ryd(3d)	0.000430677	1.997106683 Hartree
14	C1 Ryd(3d)	0.000486000	2.263481668 Hartree
15	C1 Ryd(3d)	0.000729249	2.273787675 Hartree
16	C2 Cor(1s)	1.999996055	-9.996211788 Hartree
17	C2 Val(2s)	0.834367306	0.173428160 Hartree
18	C2 Ryd(3s)	0.002571856	1.686043720 Hartree
19	C2 Ryd(4s)	0.000109994	3.916229341 Hartree
20	C2 Val(2p)	0.954364692	0.283655943 Hartree
21	C2 Ryd(3p)	0.012778502	1.032161667 Hartree
22	C2 Val(2p)	0.873439682	0.258576521 Hartree
23	C2 Ryd(3p)	0.012008238	1.090694842 Hartree
24	C2 Val(2p)	0.912887489	0.154961810 Hartree
25	C2 Ryd(3p)	0.003076733	0.861212144 Hartree
26	C2 Ryd(3d)	0.001271572	2.634871004 Hartree
27	C2 Ryd(3d)	0.002455361	2.283701660 Hartree
28	C2 Ryd(3d)	0.000682888	2.185775350 Hartree
29	C2 Ryd(3d)	0.002953141	2.736243740 Hartree
30	C2 Ryd(3d)	0.000443807	2.497215234 Hartree
31	C3 Cor(1s)	1.999996621	-9.912609139 Hartree
32	C3 Val(2s)	1.054278942	0.102400151 Hartree
33	C3 Ryd(3s)	0.000323493	1.213851936 Hartree
34	C3 Ryd(4s)	0.000065506	4.376968715 Hartree
35	C3 Val(2p)	1.111868698	0.220225525 Hartree
36	C3 Ryd(3p)	0.002941328	0.814876552 Hartree
37	C3 Val(2p)	1.167617015	0.206567678 Hartree
38	C3 Ryd(3p)	0.002010453	1.168810802 Hartree
39	C3 Val(2p)	1.426949469	0.118655986 Hartree
40	C3 Ryd(3p)	0.005838811	0.823489528 Hartree
41	C3 Ryd(3d)	0.001122871	2.510994053 Hartree
42	C3 Ryd(3d)	0.000368642	2.162328282 Hartree
43	C3 Ryd(3d)	0.000059733	1.955674516 Hartree
44	C3 Ryd(3d)	0.000933691	2.516215883 Hartree
45	C3 Ryd(3d)	0.000903010	2.372450492 Hartree
46	H4 Val(1s)	0.826339270	0.304192818 Hartree
47	H4 Ryd(2s)	0.001999294	0.845663219 Hartree
48	H5 Val(1s)	0.838751524	0.290105626 Hartree
49	H5 Ryd(2s)	0.001176216	0.849244211 Hartree
50	O6 Cor(1s)	1.999998246	-18.830081854 Hartree
51	O6 Val(2s)	1.709658111	-0.383826173 Hartree
52	O6 Ryd(3s)	0.000456855	2.037937353 Hartree
53	O6 Ryd(4s)	0.000051227	3.753289267 Hartree
54	O6 Val(2p)	1.697225856	0.023732456 Hartree
55	O6 Ryd(3p)	0.000779993	1.502211991 Hartree
56	O6 Val(2p)	1.743080221	0.025038272 Hartree
57	O6 Ryd(3p)	0.001107700	1.453985951 Hartree
58	O6 Val(2p)	1.638941556	0.037435386 Hartree
59	O6 Ryd(3p)	0.001346001	1.282394137 Hartree
60	O6 Ryd(3d)	0.002728478	2.694146486 Hartree
61	O6 Ryd(3d)	0.001297636	2.214455093 Hartree
62	O6 Ryd(3d)	0.001271494	2.188075532 Hartree
63	O6 Ryd(3d)	0.002253999	2.433017832 Hartree
64	O6 Ryd(3d)	0.000823980	2.330752473 Hartree
65	H7 Val(1s)	0.798623577	0.259506448 Hartree
66	H7 Ryd(2s)	0.002975538	0.839198335 Hartree
67	H8 Val(1s)	0.810459628	0.257379863 Hartree
68	H8 Ryd(2s)	0.002331136	0.844432316 Hartree
69	H9 Val(1s)	0.798623577	0.259506448 Hartree
70	H9 Ryd(2s)	0.002975538	0.839198335 Hartree

Natural Hybrid Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994682	-9.981561461 Hartree
2	CR(1)C2 s(100.00%)	1.999996055	-9.996211788 Hartree
3	CR(1)C3 s(100.00%)	1.999996621	-9.912609139 Hartree
4	CR(1)O6 s(100.00%)	1.999998246	-18.830081854 Hartree
5	LP(1)O6 s(60.87%)p0.64(39.10%)d0.00(0.03%)	1.978218711	-0.280080255 Hartree
6	LP(2)O6 s(0.02%)p99.99(99.86%)d5.56(0.12%)	1.885136850	0.031074884 Hartree
7	LP(3)O6 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.641452568	0.036721740 Hartree
8	BD(1)C1(C2) 1s(29.90%)p2.34(70.06%)d0.00(0.04%)	1.124223118	0.116573246 Hartree
9	BD(1)C2(C1) 2s(28.36%)p2.52(71.58%)d0.00(0.07%)	0.935971413	0.184203704 Hartree
10	BD(1)C1(H7) 1s(22.87%)p3.37(77.04%)d0.00(0.09%)	1.200748293	0.086455955 Hartree
11	BD(1)H7(C1) 7s(100.00%)	0.798616490	0.261229651 Hartree
12	BD(1)C1(H8) 1s(24.33%)p3.11(75.58%)d0.00(0.09%)	1.194771605	0.086517969 Hartree
13	BD(1)H8(C1) 8s(100.00%)	0.810450199	0.259317111 Hartree
14	BD(1)C1(H9) 1s(22.87%)p3.37(77.04%)d0.00(0.09%)	1.200748293	0.086455955 Hartree
15	BD(1)H9(C1) 9s(100.00%)	0.798616490	0.261229651 Hartree
16	BD(1)C2(C3) 2s(40.40%)p1.47(59.55%)d0.00(0.06%)	1.017072877	0.236633427 Hartree
17	BD(1)C3(C2) 3s(39.29%)p1.54(60.63%)d0.00(0.07%)	1.011291729	0.251842223 Hartree
18	BD(2)C2(C3) 2s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.913488704	0.153350190 Hartree
19	BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.431544566	0.114820784 Hartree
20	BD(1)C2(O6) 2s(31.02%)p2.22(68.83%)d0.00(0.14%)	0.715106577	0.317909395 Hartree
21	BD(1)O6(C2) 6s(39.10%)p1.55(60.67%)d0.01(0.24%)	1.293071235	-0.081467020 Hartree
22	BD(1)C3(H4) 3s(30.01%)p2.33(69.91%)d0.00(0.08%)	1.170235877	0.150729123 Hartree
23	BD(1)H4(C3) 4s(100.00%)	0.826335402	0.305431543 Hartree
24	BD(1)C3(H5) 3s(30.62%)p2.26(69.30%)d0.00(0.09%)	1.158145268	0.148484250 Hartree
25	BD(1)H5(C3) 5s(100.00%)	0.838749126	0.291055758 Hartree
26	RY(1)C1 s(7.50%)p12.21(91.61%)d0.12(0.89%)	0.003197642	0.895768846 Hartree
27	RY(2)C1 s(20.29%)p3.11(63.13%)d0.82(16.59%)	0.001127620	1.182438810 Hartree
28	RY(3)C1 s(0.00%)p1.00(80.98%)d0.23(19.02%)	0.000695420	1.038224151 Hartree
29	RY(4)C1 s(0.00%)p1.00(13.47%)d6.42(86.53%)	0.000326704	1.964197264 Hartree
30	RY(5)C1 s(0.22%)p81.56(18.00%)d99.99(81.78%)	0.000152495	2.044446914 Hartree
31	RY(6)C1 s(73.73%)p0.31(22.79%)d0.05(3.49%)	0.000043321	1.778807040 Hartree
32	RY(7)C1 s(5.26%)p0.25(1.30%)d17.75(93.44%)	0.000007743	2.375756546 Hartree
33	RY(8)C1 s(0.00%)p1.00(5.68%)d16.62(94.32%)	0.000000000	2.140690775 Hartree
34	RY(9)C1 s(79.21%)p0.04(3.01%)d0.22(17.78%)	0.000000006	3.508509546 Hartree
35	RY(10)C1 s(13.81%)p0.02(0.34%)d6.22(85.86%)	0.000000807	2.577763712 Hartree
36	RY(1)C2 s(8.36%)p10.90(91.08%)d0.07(0.56%)	0.015561701	1.032932388 Hartree
37	RY(2)C2 s(1.01%)p78.70(79.26%)d19.60(19.74%)	0.008226225	1.367179581 Hartree
38	RY(3)C2 s(0.00%)p1.00(11.63%)d7.60(88.37%)	0.004200902	2.158022880 Hartree
39	RY(4)C2 s(0.54%)p34.62(18.70%)d99.99(80.76%)	0.001460967	2.438335947 Hartree
40	RY(5)C2 s(0.00%)p1.00(76.77%)d0.30(23.23%)	0.001412865	1.175366386 Hartree
41	RY(6)C2 s(55.25%)p0.06(3.46%)d0.75(41.29%)	0.000771328	2.065520401 Hartree
42	RY(7)C2 s(80.51%)p0.04(3.04%)d0.20(16.44%)	0.000097478	4.178809989 Hartree
43	RY(8)C2 s(51.64%)p0.08(4.14%)d0.86(44.23%)	0.000039988	2.123211441 Hartree
44	RY(9)C2 s(0.00%)p1.00(11.72%)d7.53(88.28%)	0.000000000	1.998911508 Hartree
45	RY(10)C2 s(2.92%)p0.13(0.37%)d33.13(96.71%)	0.000000237	2.364383900 Hartree
46	RY(1)C3 s(6.51%)p13.43(87.46%)d0.93(6.03%)	0.001830217	1.300057678 Hartree
47	RY(2)C3 s(0.00%)p1.00(96.08%)d0.04(3.92%)	0.001666715	0.866356794 Hartree
48	RY(3)C3 s(50.06%)p0.33(16.47%)d0.67(33.47%)	0.000406381	1.569132659 Hartree
49	RY(4)C3 s(7.03%)p10.36(72.82%)d2.87(20.15%)	0.000130428	1.355763979 Hartree
50	RY(5)C3 s(20.30%)p0.71(14.36%)d3.22(65.33%)	0.000020243	1.905893552 Hartree
51	RY(6)C3 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000005374	2.012933193 Hartree
52	RY(7)C3 s(84.41%)p0.08(6.93%)d0.10(8.65%)	0.000003091	3.771063494 Hartree
53	RY(8)C3 s(14.53%)p0.13(1.87%)d5.75(83.59%)	0.000001400	2.439358566 Hartree
54	RY(9)C3 s(0.00%)p1.00(3.76%)d25.58(96.24%)	0.000000000	2.066037540 Hartree
55	RY(10)C3 s(17.23%)p0.01(0.24%)d4.79(82.53%)	0.000000372	2.611036263 Hartree
56	RY(1)H4 s(100.00%)	0.002003163	0.844424495 Hartree
57	RY(1)H5 s(100.00%)	0.001178614	0.848294080 Hartree
58	RY(1)O6 s(0.65%)p99.99(96.72%)d4.03(2.63%)	0.001594086	1.362398526 Hartree
59	RY(2)O6 s(0.00%)p1.00(96.22%)d0.04(3.78%)	0.001398041	1.285365851 Hartree
60	RY(3)O6 s(77.08%)p0.01(0.56%)d0.29(22.36%)	0.000074483	3.291962655 Hartree
61	RY(4)O6 s(8.36%)p9.02(75.37%)d1.95(16.28%)	0.000054289	1.522878313 Hartree
62	RY(5)O6 s(28.44%)p0.65(18.47%)d1.87(53.09%)	0.000013066	1.977809333 Hartree
63	RY(6)O6 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000006078	2.208700067 Hartree
64	RY(7)O6 s(47.65%)p0.05(2.51%)d1.05(49.84%)	0.000002932	2.822400424 Hartree
65	RY(8)O6 s(36.75%)p0.18(6.46%)d1.55(56.79%)	0.000000030	3.077788676 Hartree
66	RY(9)O6 s(0.00%)p1.00(3.37%)d28.71(96.63%)	0.000000000	2.191572489 Hartree
67	RY(10)O6 s(1.08%)p0.27(0.29%)d91.66(98.64%)	0.000000737	2.145520372 Hartree
68	RY(1)H7 s(100.00%)	0.002982626	0.837475132 Hartree
69	RY(1)H8 s(100.00%)	0.002340565	0.842495068 Hartree
70	RY(1)H9 s(100.00%)	0.002982626	0.837475132 Hartree

Natural Bond Orbitals

Display Range		- / 70
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994682	-9.981561461 Hartree
2	CR(1)C2	2	1.999996055	-9.996211788 Hartree
3	CR(1)C3	3	1.999996621	-9.912609139 Hartree
4	CR(1)O6	4	1.999998246	-18.830081854 Hartree
5	LP(1)O6	5	1.978218711	-0.280080255 Hartree
6	LP(2)O6	6	1.885136850	0.031074884 Hartree
7	LP(3)O6	7	1.641452568	0.036721740 Hartree
8	BD(1)C1-C2	8, 9	1.988395401	-0.290644335 Hartree
9	BD(1)C1-H7	10, 11	1.987948111	-0.272735249 Hartree
10	BD(1)C1-H8	12, 13	1.993581214	-0.279046195 Hartree
11	BD(1)C1-H9	14, 15	1.987948111	-0.272735249 Hartree
12	BD(1)C2-C3	16, 17	1.992736060	-0.349052160 Hartree
13	BD(2)C2-C3	18, 19	1.976430835	-0.007320191 Hartree
14	BD(1)C2-O6	20, 21	1.994349927	-0.560755062 Hartree
15	BD(1)C3-H4	22, 23	1.987477360	-0.236545134 Hartree
16	BD(1)C3-H5	24, 25	1.988313770	-0.245525984 Hartree
17	BD*(1)C1-C2		0.071799129	0.591421285 Hartree
18	BD*(1)C1-H7		0.011416671	0.620420856 Hartree
19	BD*(1)C1-H8		0.011640590	0.624881275 Hartree
20	BD*(1)C1-H9		0.011416671	0.620420856 Hartree
21	BD*(1)C2-C3		0.035628546	0.837527811 Hartree
22	BD*(2)C2-C3		0.368602435	0.275491164 Hartree
23	BD*(1)C2-O6		0.013827885	0.797197437 Hartree
24	BD*(1)C3-H4		0.009093918	0.692705800 Hartree
25	BD*(1)C3-H5		0.008580624	0.685065992 Hartree
26	RY(1)C1	26	0.003197642	0.895768846 Hartree
27	RY(2)C1	27	0.001127620	1.182438810 Hartree
28	RY(3)C1	28	0.000695420	1.038224151 Hartree
29	RY(4)C1	29	0.000326704	1.964197264 Hartree
30	RY(5)C1	30	0.000152495	2.044446914 Hartree
31	RY(6)C1	31	0.000043321	1.778807040 Hartree
32	RY(7)C1	32	0.000007743	2.375756546 Hartree
33	RY(8)C1	33	0.000000000	2.140690775 Hartree
34	RY(9)C1	34	0.000000006	3.508509546 Hartree
35	RY(10)C1	35	0.000000807	2.577763712 Hartree
36	RY(1)C2	36	0.015561701	1.032932388 Hartree
37	RY(2)C2	37	0.008226225	1.367179581 Hartree
38	RY(3)C2	38	0.004200902	2.158022880 Hartree
39	RY(4)C2	39	0.001460967	2.438335947 Hartree
40	RY(5)C2	40	0.001412865	1.175366386 Hartree
41	RY(6)C2	41	0.000771328	2.065520401 Hartree
42	RY(7)C2	42	0.000097478	4.178809989 Hartree
43	RY(8)C2	43	0.000039988	2.123211441 Hartree
44	RY(9)C2	44	0.000000000	1.998911508 Hartree
45	RY(10)C2	45	0.000000237	2.364383900 Hartree
46	RY(1)C3	46	0.001830217	1.300057678 Hartree
47	RY(2)C3	47	0.001666715	0.866356794 Hartree
48	RY(3)C3	48	0.000406381	1.569132659 Hartree
49	RY(4)C3	49	0.000130428	1.355763979 Hartree
50	RY(5)C3	50	0.000020243	1.905893552 Hartree
51	RY(6)C3	51	0.000005374	2.012933193 Hartree
52	RY(7)C3	52	0.000003091	3.771063494 Hartree
53	RY(8)C3	53	0.000001400	2.439358566 Hartree
54	RY(9)C3	54	0.000000000	2.066037540 Hartree
55	RY(10)C3	55	0.000000372	2.611036263 Hartree
56	RY(1)H4	56	0.002003163	0.844424495 Hartree
57	RY(1)H5	57	0.001178614	0.848294080 Hartree
58	RY(1)O6	58	0.001594086	1.362398526 Hartree
59	RY(2)O6	59	0.001398041	1.285365851 Hartree
60	RY(3)O6	60	0.000074483	3.291962655 Hartree
61	RY(4)O6	61	0.000054289	1.522878313 Hartree
62	RY(5)O6	62	0.000013066	1.977809333 Hartree
63	RY(6)O6	63	0.000006078	2.208700067 Hartree
64	RY(7)O6	64	0.000002932	2.822400424 Hartree
65	RY(8)O6	65	0.000000030	3.077788676 Hartree
66	RY(9)O6	66	0.000000000	2.191572489 Hartree
67	RY(10)O6	67	0.000000737	2.145520372 Hartree
68	RY(1)H7	68	0.002982626	0.837475132 Hartree
69	RY(1)H8	69	0.002340565	0.842495068 Hartree
70	RY(1)H9	70	0.002982626	0.837475132 Hartree

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